REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.898 174.900 -0.004 0.000 0.946 8 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 9 V N 1.646 121.555 119.914 -0.008 0.000 2.357 9 V HA 0.651 4.771 4.120 -0.000 0.000 0.284 9 V C 0.305 176.393 176.094 -0.010 0.000 1.018 9 V CA -0.174 62.121 62.300 -0.008 0.000 0.841 9 V CB 1.347 33.164 31.823 -0.010 0.000 0.991 9 V HN 1.000 nan 8.190 nan 0.000 0.437 10 E N 3.302 123.501 120.200 -0.002 0.000 2.671 10 E HA 0.311 4.661 4.350 -0.000 0.000 0.204 10 E C -0.217 176.394 176.600 0.019 0.000 0.940 10 E CA 0.299 56.701 56.400 0.003 0.000 1.328 10 E CB 1.040 30.743 29.700 0.005 0.000 1.214 10 E HN 0.639 nan 8.360 nan 0.000 0.624 11 A N 1.414 124.252 122.820 0.030 0.000 2.459 11 A HA 0.750 5.069 4.320 -0.000 0.000 0.296 11 A C -0.722 176.892 177.584 0.051 0.000 1.039 11 A CA -0.752 51.323 52.037 0.064 0.000 0.698 11 A CB 0.829 19.896 19.000 0.110 0.000 1.261 11 A HN 0.347 nan 8.150 nan 0.000 0.405 12 I N -1.083 119.495 120.570 0.012 0.000 3.102 12 I HA 0.530 4.700 4.170 -0.000 0.000 0.310 12 I C 0.536 176.495 176.117 -0.263 0.000 1.246 12 I CA -0.964 60.282 61.300 -0.090 0.000 0.979 12 I CB 2.059 39.996 38.000 -0.104 0.000 1.267 12 I HN 0.622 nan 8.210 nan 0.000 0.451 13 K N 1.157 121.273 120.400 -0.473 0.000 1.991 13 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 13 K C 0.675 177.068 176.600 -0.346 0.000 1.045 13 K CA 1.046 56.869 56.287 -0.773 0.000 0.937 13 K CB 0.332 32.411 32.500 -0.701 0.000 0.720 13 K HN 0.707 nan 8.250 nan 0.000 0.438 14 R N -1.482 118.889 120.500 -0.215 0.000 2.725 14 R HA 0.399 4.739 4.340 -0.000 0.000 0.277 14 R C -0.962 175.208 176.300 -0.217 0.000 0.987 14 R CA 0.010 56.047 56.100 -0.104 0.000 0.901 14 R CB 2.139 32.430 30.300 -0.016 0.000 1.207 14 R HN 0.412 nan 8.270 nan 0.000 0.463 15 G N 0.564 109.148 108.800 -0.361 0.000 2.288 15 G HA2 0.024 3.984 3.960 -0.000 0.000 0.227 15 G HA3 0.024 3.984 3.960 -0.000 0.000 0.227 15 G C -1.485 173.136 174.900 -0.465 0.000 1.339 15 G CA -0.521 44.170 45.100 -0.680 0.000 1.057 15 G HN 0.575 nan 8.290 nan 0.000 0.470 16 T N 0.047 114.414 114.554 -0.311 0.000 2.881 16 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 16 T C -0.873 173.765 174.700 -0.103 0.000 1.000 16 T CA -0.337 61.674 62.100 -0.148 0.000 0.978 16 T CB 2.039 70.833 68.868 -0.124 0.000 0.997 16 T HN 0.953 nan 8.240 nan 0.000 0.443 17 V N 4.566 124.445 119.914 -0.059 0.000 2.376 17 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 17 V C -0.251 175.820 176.094 -0.039 0.000 1.015 17 V CA -0.761 61.509 62.300 -0.051 0.000 0.834 17 V CB 1.149 32.946 31.823 -0.043 0.000 1.001 17 V HN 0.802 nan 8.190 nan 0.000 0.428 18 I N 4.477 125.023 120.570 -0.040 0.000 2.312 18 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 18 I C -0.309 175.786 176.117 -0.037 0.000 1.031 18 I CA 0.069 61.352 61.300 -0.029 0.000 1.293 18 I CB 1.224 39.206 38.000 -0.030 0.000 1.403 18 I HN 0.614 nan 8.210 nan 0.000 0.484 19 D N 5.096 125.471 120.400 -0.042 0.000 2.575 19 D HA 0.337 4.977 4.640 -0.000 0.000 0.236 19 D C 0.070 176.334 176.300 -0.060 0.000 1.075 19 D CA -0.134 53.793 54.000 -0.122 0.000 0.860 19 D CB 0.853 41.544 40.800 -0.182 0.000 1.475 19 D HN 0.542 nan 8.370 nan 0.000 0.474 20 H N 1.371 120.449 119.070 0.014 0.000 2.941 20 H HA -0.135 4.421 4.556 -0.000 0.000 0.279 20 H C -0.311 175.030 175.328 0.023 0.000 1.247 20 H CA 0.522 56.581 56.048 0.017 0.000 1.129 20 H CB -1.887 27.884 29.762 0.014 0.000 1.313 20 H HN 0.460 nan 8.280 nan 0.000 0.384 21 I N 3.185 123.814 120.570 0.098 0.000 2.505 21 I HA 0.014 4.184 4.170 -0.000 0.000 0.287 21 I C -1.024 175.145 176.117 0.088 0.000 1.104 21 I CA -1.231 60.120 61.300 0.085 0.000 1.387 21 I CB 0.646 38.684 38.000 0.064 0.000 1.404 21 I HN -0.101 nan 8.210 nan 0.000 0.528 22 P HA 0.018 nan 4.420 nan 0.000 0.301 22 P C 0.078 177.420 177.300 0.070 0.000 1.560 22 P CA 0.403 63.550 63.100 0.078 0.000 0.784 22 P CB -0.225 31.517 31.700 0.071 0.000 1.715 23 A N 0.444 123.305 122.820 0.068 0.000 2.435 23 A HA -0.175 4.145 4.320 -0.000 0.000 0.686 23 A C 1.076 178.701 177.584 0.068 0.000 0.138 23 A CA 0.352 52.425 52.037 0.059 0.000 0.024 23 A CB -1.593 17.435 19.000 0.047 0.000 3.974 23 A HN 0.336 nan 8.150 nan 0.000 0.548 24 Q N -0.981 118.861 119.800 0.069 0.000 2.103 24 Q HA -0.310 4.030 4.340 -0.000 0.000 0.178 24 Q C 1.258 177.328 176.000 0.117 0.000 0.636 24 Q CA 2.161 58.016 55.803 0.087 0.000 1.501 24 Q CB -1.391 27.387 28.738 0.067 0.000 1.759 24 Q HN 1.148 nan 8.270 nan 0.000 0.742 25 I N -0.753 119.883 120.570 0.110 0.000 2.584 25 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 25 I C 2.490 178.671 176.117 0.106 0.000 1.145 25 I CA 1.536 62.906 61.300 0.116 0.000 1.462 25 I CB -1.521 36.556 38.000 0.129 0.000 1.102 25 I HN 0.263 nan 8.210 nan 0.000 0.433 26 G N 0.742 109.607 108.800 0.109 0.000 2.469 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 26 G C 1.669 176.662 174.900 0.155 0.000 1.136 26 G CA 0.555 45.719 45.100 0.107 0.000 0.759 26 G HN 0.265 nan 8.290 nan 0.000 0.562 27 F N 1.203 121.159 119.950 0.009 0.000 2.098 27 F HA 0.135 4.662 4.527 -0.000 0.000 0.294 27 F C 2.575 178.368 175.800 -0.012 0.000 1.107 27 F CA 1.531 59.530 58.000 -0.001 0.000 1.234 27 F CB -0.387 38.610 39.000 -0.004 0.000 1.002 27 F HN 0.110 nan 8.300 nan 0.000 0.472 28 K N 0.220 120.618 120.400 -0.003 0.000 2.173 28 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 28 K C 2.074 178.551 176.600 -0.205 0.000 1.046 28 K CA 1.684 57.890 56.287 -0.136 0.000 0.929 28 K CB -0.330 32.145 32.500 -0.041 0.000 0.720 28 K HN 0.366 nan 8.250 nan 0.000 0.453 29 L N 0.393 121.561 121.223 -0.092 0.000 2.156 29 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 29 L C 2.214 179.089 176.870 0.008 0.000 1.095 29 L CA 0.638 55.496 54.840 0.029 0.000 0.770 29 L CB -0.278 41.822 42.059 0.068 0.000 0.914 29 L HN 0.223 nan 8.230 nan 0.000 0.439 30 L N -0.559 120.582 121.223 -0.136 0.000 2.046 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 30 L C 2.802 179.528 176.870 -0.241 0.000 1.077 30 L CA 1.563 56.297 54.840 -0.176 0.000 0.747 30 L CB -0.501 41.408 42.059 -0.249 0.000 0.896 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 S N 0.097 115.557 115.700 -0.401 0.000 2.325 31 S HA -0.094 4.376 4.470 -0.000 0.000 0.214 31 S C 1.945 176.363 174.600 -0.304 0.000 1.031 31 S CA 0.625 58.607 58.200 -0.363 0.000 0.972 31 S CB -0.835 62.093 63.200 -0.453 0.000 0.908 31 S HN 0.260 nan 8.310 nan 0.000 0.453 32 L N -0.443 120.548 121.223 -0.387 0.000 2.079 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 32 L C 1.738 178.149 176.870 -0.765 0.000 1.081 32 L CA 1.486 55.962 54.840 -0.606 0.000 0.752 32 L CB -0.526 41.005 42.059 -0.881 0.000 0.896 32 L HN 0.259 nan 8.230 nan 0.000 0.433 33 F N -0.674 119.183 119.950 -0.154 0.000 2.653 33 F HA 0.155 4.682 4.527 -0.000 0.000 0.304 33 F C 0.705 176.455 175.800 -0.082 0.000 1.092 33 F CA -0.600 57.342 58.000 -0.097 0.000 1.279 33 F CB -0.114 38.836 39.000 -0.085 0.000 1.044 33 F HN -0.135 nan 8.300 nan 0.000 0.564 34 K N 0.442 120.826 120.400 -0.027 0.000 3.156 34 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 34 K C 0.669 177.270 176.600 0.001 0.000 0.966 34 K CA 0.169 56.435 56.287 -0.035 0.000 0.719 34 K CB -1.963 30.516 32.500 -0.034 0.000 1.333 34 K HN 0.414 nan 8.250 nan 0.000 0.468 35 L N -0.264 120.963 121.223 0.006 0.000 2.291 35 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 35 L C 2.335 179.198 176.870 -0.013 0.000 1.120 35 L CA 1.604 56.447 54.840 0.005 0.000 0.799 35 L CB -0.466 41.595 42.059 0.004 0.000 0.925 35 L HN 0.513 nan 8.230 nan 0.000 0.446 36 T N -3.589 110.951 114.554 -0.023 0.000 3.085 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 36 T C 0.940 175.632 174.700 -0.012 0.000 1.127 36 T CA 0.312 62.402 62.100 -0.016 0.000 1.103 36 T CB -0.265 68.592 68.868 -0.018 0.000 0.921 36 T HN 0.329 nan 8.240 nan 0.000 0.510 37 E N 1.791 121.983 120.200 -0.013 0.000 2.392 37 E HA 0.275 4.625 4.350 -0.000 0.000 0.307 37 E C -0.342 176.254 176.600 -0.006 0.000 1.505 37 E CA -0.229 56.166 56.400 -0.009 0.000 1.716 37 E CB 0.036 29.730 29.700 -0.010 0.000 1.450 37 E HN 0.234 nan 8.360 nan 0.000 0.484 38 T N 0.226 114.775 114.554 -0.008 0.000 3.041 38 T HA 0.066 4.415 4.350 -0.000 0.000 0.321 38 T C -1.651 173.043 174.700 -0.011 0.000 1.184 38 T CA -0.811 61.283 62.100 -0.010 0.000 1.050 38 T CB 1.461 70.320 68.868 -0.016 0.000 1.159 38 T HN 0.010 nan 8.240 nan 0.000 0.469 39 D N 3.649 124.043 120.400 -0.010 0.000 2.499 39 D HA 0.409 5.049 4.640 -0.000 0.000 0.225 39 D C -0.579 175.712 176.300 -0.014 0.000 1.124 39 D CA -0.075 53.919 54.000 -0.010 0.000 0.938 39 D CB 1.044 41.840 40.800 -0.006 0.000 1.014 39 D HN 0.385 nan 8.370 nan 0.000 0.517 40 Q N 1.414 121.203 119.800 -0.020 0.000 2.472 40 Q HA 0.252 4.592 4.340 -0.000 0.000 0.281 40 Q C -1.310 174.671 176.000 -0.031 0.000 0.997 40 Q CA -0.789 54.996 55.803 -0.030 0.000 0.828 40 Q CB 1.319 30.034 28.738 -0.038 0.000 1.443 40 Q HN 0.115 nan 8.270 nan 0.000 0.390 41 R N 2.248 122.726 120.500 -0.037 0.000 2.457 41 R HA 0.320 4.660 4.340 -0.000 0.000 0.335 41 R C -0.740 175.538 176.300 -0.036 0.000 1.003 41 R CA 0.690 56.770 56.100 -0.034 0.000 1.003 41 R CB -0.646 29.631 30.300 -0.039 0.000 0.950 41 R HN 0.567 nan 8.270 nan 0.000 0.428 42 I N 3.340 123.896 120.570 -0.024 0.000 2.433 42 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 42 I C -0.270 175.840 176.117 -0.012 0.000 1.001 42 I CA -0.706 60.580 61.300 -0.023 0.000 1.119 42 I CB 2.385 40.376 38.000 -0.015 0.000 1.289 42 I HN 0.483 nan 8.210 nan 0.000 0.438 43 T N 6.677 121.222 114.554 -0.015 0.000 2.809 43 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 43 T C -0.318 174.380 174.700 -0.002 0.000 0.992 43 T CA -0.380 61.715 62.100 -0.007 0.000 0.957 43 T CB 1.308 70.168 68.868 -0.012 0.000 0.942 43 T HN 0.257 nan 8.240 nan 0.000 0.439 44 I N 1.990 122.566 120.570 0.010 0.000 2.509 44 I HA 0.662 4.832 4.170 -0.000 0.000 0.293 44 I C 0.407 176.534 176.117 0.017 0.000 1.020 44 I CA -0.815 60.499 61.300 0.023 0.000 1.088 44 I CB 2.160 40.189 38.000 0.050 0.000 1.267 44 I HN 0.791 nan 8.210 nan 0.000 0.430 45 G N 6.580 115.389 108.800 0.015 0.000 2.730 45 G HA2 0.687 4.647 3.960 -0.000 0.000 0.291 45 G HA3 0.687 4.647 3.960 -0.000 0.000 0.291 45 G C -1.342 173.567 174.900 0.015 0.000 1.456 45 G CA -0.315 44.790 45.100 0.009 0.000 0.996 45 G HN 0.340 nan 8.290 nan 0.000 0.528 46 L N 2.287 123.518 121.223 0.014 0.000 2.307 46 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 46 L C 0.106 176.980 176.870 0.007 0.000 1.023 46 L CA -0.701 54.149 54.840 0.017 0.000 0.810 46 L CB 1.481 43.544 42.059 0.007 0.000 1.231 46 L HN 0.569 nan 8.230 nan 0.000 0.423 47 N N 2.492 121.200 118.700 0.014 0.000 2.756 47 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 47 N C -0.807 174.709 175.510 0.009 0.000 1.062 47 N CA 0.637 53.694 53.050 0.012 0.000 0.696 47 N CB -1.208 37.282 38.487 0.004 0.000 0.946 47 N HN 0.431 nan 8.380 nan 0.000 0.548 48 L N 0.300 121.530 121.223 0.010 0.000 2.426 48 L HA 0.136 4.476 4.340 -0.000 0.000 0.271 48 L C -0.637 176.241 176.870 0.013 0.000 1.169 48 L CA -1.264 53.580 54.840 0.007 0.000 0.836 48 L CB 0.274 42.333 42.059 0.000 0.000 1.112 48 L HN 0.014 nan 8.230 nan 0.000 0.465 49 P HA -0.098 nan 4.420 nan 0.000 0.206 49 P C 0.094 177.409 177.300 0.025 0.000 1.212 49 P CA 0.714 63.824 63.100 0.017 0.000 0.919 49 P CB -0.027 31.681 31.700 0.013 0.000 0.755 50 S N -1.598 114.116 115.700 0.024 0.000 3.441 50 S HA -0.097 4.373 4.470 -0.000 0.000 0.521 50 S C 1.141 175.764 174.600 0.038 0.000 0.703 50 S CA 0.114 58.335 58.200 0.035 0.000 1.346 50 S CB -2.351 60.878 63.200 0.048 0.000 1.241 50 S HN 0.594 nan 8.310 nan 0.000 0.764 51 G N 2.975 111.793 108.800 0.030 0.000 2.469 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 51 G C 1.058 175.977 174.900 0.032 0.000 1.136 51 G CA 0.996 46.111 45.100 0.026 0.000 0.759 51 G HN 0.963 nan 8.290 nan 0.000 0.562 52 E N -1.124 119.102 120.200 0.043 0.000 2.236 52 E HA -0.235 4.115 4.350 -0.000 0.000 0.205 52 E C 1.754 178.382 176.600 0.047 0.000 1.028 52 E CA 1.353 57.785 56.400 0.053 0.000 0.827 52 E CB -0.111 29.647 29.700 0.096 0.000 0.735 52 E HN 0.470 nan 8.360 nan 0.000 0.470 53 M N -2.477 117.158 119.600 0.059 0.000 2.313 53 M HA 0.233 4.713 4.480 -0.000 0.000 0.400 53 M C 0.593 176.918 176.300 0.042 0.000 0.989 53 M CA 0.716 56.046 55.300 0.049 0.000 0.977 53 M CB 1.555 34.208 32.600 0.087 0.000 1.808 53 M HN 0.165 nan 8.290 nan 0.000 0.613 54 G N 1.380 110.201 108.800 0.037 0.000 4.890 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 54 G C 0.190 175.108 174.900 0.031 0.000 1.472 54 G CA 0.236 45.354 45.100 0.029 0.000 0.962 54 G HN 0.456 nan 8.290 nan 0.000 0.671 55 R N 0.737 121.258 120.500 0.037 0.000 2.668 55 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 55 R C -0.444 175.884 176.300 0.046 0.000 1.019 55 R CA -0.060 56.060 56.100 0.034 0.000 0.894 55 R CB 1.647 31.963 30.300 0.028 0.000 1.228 55 R HN 0.997 nan 8.270 nan 0.000 0.460 56 K N 0.178 120.604 120.400 0.043 0.000 0.000 56 K HA 0.626 4.946 4.320 -0.000 0.000 0.000 56 K C -1.399 175.223 176.600 0.036 0.000 0.000 56 K CA -1.008 55.309 56.287 0.051 0.000 0.000 56 K CB 1.491 34.032 32.500 0.069 0.000 0.000 56 K HN 0.292 nan 8.250 nan 0.000 0.000 57 D N -0.184 120.238 120.400 0.037 0.000 2.547 57 D HA 0.607 5.247 4.640 -0.000 0.000 0.231 57 D C -1.434 174.872 176.300 0.011 0.000 1.099 57 D CA -0.479 53.540 54.000 0.031 0.000 0.901 57 D CB 2.244 43.076 40.800 0.054 0.000 1.478 57 D HN 0.467 nan 8.370 nan 0.000 0.471 58 L N 1.100 122.326 121.223 0.004 0.000 2.505 58 L HA 0.432 4.771 4.340 -0.000 0.000 0.266 58 L C -1.816 175.049 176.870 -0.008 0.000 0.954 58 L CA -0.572 54.257 54.840 -0.018 0.000 0.852 58 L CB 1.581 43.617 42.059 -0.039 0.000 1.282 58 L HN 0.221 nan 8.230 nan 0.000 0.403 59 I N 3.661 124.223 120.570 -0.013 0.000 2.441 59 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 59 I C -0.426 175.672 176.117 -0.032 0.000 0.994 59 I CA -0.745 60.547 61.300 -0.013 0.000 1.144 59 I CB 1.622 39.614 38.000 -0.013 0.000 1.314 59 I HN 0.562 nan 8.210 nan 0.000 0.445 60 K N 6.573 126.952 120.400 -0.035 0.000 2.502 60 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 60 K C -1.088 175.476 176.600 -0.061 0.000 0.947 60 K CA -0.424 55.832 56.287 -0.052 0.000 0.834 60 K CB 2.481 34.954 32.500 -0.044 0.000 1.112 60 K HN 0.453 nan 8.250 nan 0.000 0.427 61 I N 1.822 122.340 120.570 -0.088 0.000 2.406 61 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 61 I C -0.099 175.929 176.117 -0.149 0.000 0.999 61 I CA -0.731 60.509 61.300 -0.099 0.000 1.124 61 I CB 1.836 39.778 38.000 -0.096 0.000 1.289 61 I HN 0.558 nan 8.210 nan 0.000 0.441 62 E N 6.154 126.272 120.200 -0.137 0.000 2.231 62 E HA 0.239 4.589 4.350 -0.000 0.000 0.277 62 E C -0.243 176.238 176.600 -0.198 0.000 0.999 62 E CA -0.390 55.911 56.400 -0.165 0.000 0.827 62 E CB 0.715 30.346 29.700 -0.115 0.000 1.101 62 E HN 0.627 nan 8.360 nan 0.000 0.393 63 N N 2.009 120.552 118.700 -0.261 0.000 2.721 63 N HA -0.154 4.585 4.740 -0.000 0.000 0.249 63 N C -1.171 174.165 175.510 -0.289 0.000 1.072 63 N CA 1.256 54.163 53.050 -0.238 0.000 0.710 63 N CB -1.219 37.214 38.487 -0.091 0.000 0.993 63 N HN 0.384 nan 8.380 nan 0.000 0.547 64 T N 0.554 114.792 114.554 -0.527 0.000 2.921 64 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 64 T C -0.719 173.579 174.700 -0.670 0.000 1.013 64 T CA -0.417 61.450 62.100 -0.389 0.000 0.990 64 T CB 1.082 69.830 68.868 -0.200 0.000 1.023 64 T HN 0.084 nan 8.240 nan 0.000 0.447 65 F N 2.590 122.529 119.950 -0.019 0.000 2.499 65 F HA 0.530 5.057 4.527 -0.000 0.000 0.333 65 F C -0.291 175.498 175.800 -0.019 0.000 1.138 65 F CA -1.099 56.889 58.000 -0.020 0.000 0.945 65 F CB 0.931 39.920 39.000 -0.018 0.000 1.181 65 F HN 0.239 nan 8.300 nan 0.000 0.435 66 L N 2.054 123.335 121.223 0.095 0.000 2.464 66 L HA 0.431 4.770 4.340 -0.000 0.000 0.264 66 L C 0.282 177.195 176.870 0.071 0.000 1.199 66 L CA 0.480 55.350 54.840 0.050 0.000 0.818 66 L CB 0.915 42.971 42.059 -0.005 0.000 1.102 66 L HN 0.567 nan 8.230 nan 0.000 0.473 67 S N 0.178 115.902 115.700 0.041 0.000 2.538 67 S HA 0.426 4.896 4.470 -0.000 0.000 0.288 67 S C 0.202 174.811 174.600 0.014 0.000 1.108 67 S CA -0.629 57.591 58.200 0.033 0.000 0.971 67 S CB 1.724 64.945 63.200 0.036 0.000 1.041 67 S HN 0.690 nan 8.310 nan 0.000 0.483 68 E N 1.801 122.007 120.200 0.010 0.000 4.080 68 E HA -0.383 3.967 4.350 -0.000 0.000 0.216 68 E C 1.212 177.813 176.600 0.001 0.000 1.293 68 E CA 2.599 59.002 56.400 0.005 0.000 2.138 68 E CB -0.877 28.827 29.700 0.006 0.000 1.884 68 E HN 0.865 nan 8.360 nan 0.000 0.262 69 D N 0.763 121.167 120.400 0.008 0.000 2.097 69 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 69 D C 1.919 178.219 176.300 0.001 0.000 0.989 69 D CA 1.959 55.967 54.000 0.014 0.000 0.827 69 D CB -0.555 40.261 40.800 0.026 0.000 0.966 69 D HN 0.477 nan 8.370 nan 0.000 0.456 70 Q N 0.444 120.238 119.800 -0.010 0.000 2.096 70 Q HA -0.112 4.227 4.340 -0.000 0.000 0.204 70 Q C 2.694 178.619 176.000 -0.124 0.000 0.982 70 Q CA 1.349 57.118 55.803 -0.056 0.000 0.850 70 Q CB -0.063 28.654 28.738 -0.035 0.000 0.901 70 Q HN 0.206 nan 8.270 nan 0.000 0.422 71 V N 1.385 121.255 119.914 -0.074 0.000 2.295 71 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 71 V C 1.522 177.574 176.094 -0.071 0.000 1.049 71 V CA 2.054 64.310 62.300 -0.073 0.000 1.024 71 V CB -0.521 31.284 31.823 -0.030 0.000 0.648 71 V HN 0.349 nan 8.190 nan 0.000 0.447 72 D N -0.516 119.860 120.400 -0.040 0.000 2.149 72 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 72 D C 2.338 178.631 176.300 -0.011 0.000 0.990 72 D CA 0.942 54.931 54.000 -0.019 0.000 0.839 72 D CB -0.286 40.514 40.800 0.001 0.000 0.948 72 D HN 0.400 nan 8.370 nan 0.000 0.460 73 Q N 0.005 119.791 119.800 -0.023 0.000 2.226 73 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 73 Q C 2.482 178.529 176.000 0.079 0.000 0.975 73 Q CA 0.454 56.293 55.803 0.061 0.000 0.866 73 Q CB -0.205 28.587 28.738 0.089 0.000 0.915 73 Q HN 0.440 nan 8.270 nan 0.000 0.440 74 L N 0.007 121.174 121.223 -0.095 0.000 2.191 74 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 74 L C 2.452 179.383 176.870 0.103 0.000 1.103 74 L CA 0.741 55.573 54.840 -0.013 0.000 0.769 74 L CB -0.855 41.143 42.059 -0.101 0.000 0.908 74 L HN 0.081 nan 8.230 nan 0.000 0.438 75 A N 0.466 123.308 122.820 0.036 0.000 1.958 75 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 75 A C 2.261 179.825 177.584 -0.033 0.000 1.178 75 A CA 1.876 53.916 52.037 0.005 0.000 0.642 75 A CB -0.643 18.346 19.000 -0.017 0.000 0.816 75 A HN 0.350 nan 8.150 nan 0.000 0.453 76 L N -2.408 118.762 121.223 -0.089 0.000 2.156 76 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 76 L C 2.178 178.842 176.870 -0.343 0.000 1.095 76 L CA 1.557 56.211 54.840 -0.309 0.000 0.770 76 L CB -0.293 41.429 42.059 -0.562 0.000 0.914 76 L HN 0.549 nan 8.230 nan 0.000 0.439 77 Y N -1.700 118.647 120.300 0.079 0.000 2.314 77 Y HA 0.385 4.935 4.550 -0.000 0.000 0.294 77 Y C 1.462 177.399 175.900 0.063 0.000 1.139 77 Y CA 0.222 58.374 58.100 0.086 0.000 1.162 77 Y CB -0.326 38.214 38.460 0.133 0.000 1.121 77 Y HN -0.046 nan 8.280 nan 0.000 0.529 78 A N 1.551 124.497 122.820 0.210 0.000 3.064 78 A HA 0.354 4.674 4.320 -0.000 0.000 0.339 78 A C -1.976 175.651 177.584 0.072 0.000 1.078 78 A CA -1.248 50.862 52.037 0.122 0.000 0.869 78 A CB -0.230 18.834 19.000 0.107 0.000 1.067 78 A HN 0.094 nan 8.150 nan 0.000 0.480 79 P HA -0.191 nan 4.420 nan 0.000 0.225 79 P C 0.740 178.047 177.300 0.013 0.000 1.148 79 P CA 1.152 64.261 63.100 0.016 0.000 0.779 79 P CB 0.328 32.026 31.700 -0.004 0.000 0.780 80 Q N -0.844 118.970 119.800 0.023 0.000 2.198 80 Q HA 0.283 4.623 4.340 -0.000 0.000 0.209 80 Q C 0.402 176.429 176.000 0.044 0.000 0.848 80 Q CA -0.346 55.467 55.803 0.016 0.000 0.974 80 Q CB -0.334 28.403 28.738 -0.002 0.000 1.115 80 Q HN -0.010 nan 8.270 nan 0.000 0.494 81 A N 1.545 124.400 122.820 0.058 0.000 2.520 81 A HA 0.330 4.650 4.320 -0.000 0.000 0.245 81 A C -0.082 177.548 177.584 0.076 0.000 1.072 81 A CA 0.174 52.259 52.037 0.080 0.000 0.761 81 A CB 0.058 19.087 19.000 0.047 0.000 1.004 81 A HN 0.272 nan 8.150 nan 0.000 0.499 82 T N 2.991 117.619 114.554 0.123 0.000 2.728 82 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 82 T C -0.032 174.700 174.700 0.053 0.000 0.940 82 T CA -0.287 61.875 62.100 0.104 0.000 1.013 82 T CB 0.633 69.621 68.868 0.200 0.000 0.912 82 T HN 0.384 nan 8.240 nan 0.000 0.484 83 V N 5.272 125.205 119.914 0.031 0.000 2.439 83 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 83 V C 0.084 176.192 176.094 0.023 0.000 1.039 83 V CA -0.901 61.407 62.300 0.014 0.000 0.913 83 V CB 1.077 32.902 31.823 0.003 0.000 0.983 83 V HN 0.801 nan 8.190 nan 0.000 0.460 84 N N 4.261 122.972 118.700 0.017 0.000 2.407 84 N HA 0.381 5.120 4.740 -0.000 0.000 0.277 84 N C -0.511 175.025 175.510 0.044 0.000 0.995 84 N CA -0.650 52.417 53.050 0.028 0.000 0.903 84 N CB 2.291 40.787 38.487 0.016 0.000 1.218 84 N HN 0.515 nan 8.380 nan 0.000 0.487 85 R N 2.573 123.122 120.500 0.082 0.000 2.248 85 R HA 0.291 4.631 4.340 -0.000 0.000 0.337 85 R C -0.241 176.135 176.300 0.126 0.000 1.085 85 R CA -0.298 55.897 56.100 0.158 0.000 0.934 85 R CB 0.249 30.652 30.300 0.171 0.000 1.034 85 R HN 0.448 nan 8.270 nan 0.000 0.465 86 I N 3.648 124.278 120.570 0.099 0.000 2.315 86 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 86 I C 0.399 176.582 176.117 0.110 0.000 1.006 86 I CA 0.138 61.475 61.300 0.061 0.000 1.265 86 I CB 1.569 39.566 38.000 -0.004 0.000 1.387 86 I HN 0.681 nan 8.210 nan 0.000 0.475 87 D N 3.922 124.384 120.400 0.103 0.000 2.520 87 D HA 0.141 4.781 4.640 -0.000 0.000 0.223 87 D C -0.062 176.277 176.300 0.066 0.000 1.186 87 D CA 0.380 54.455 54.000 0.126 0.000 0.821 87 D CB 0.915 41.783 40.800 0.114 0.000 1.072 87 D HN 0.539 nan 8.370 nan 0.000 0.518 88 N N 0.117 118.845 118.700 0.046 0.000 3.560 88 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 88 N C -0.820 174.778 175.510 0.147 0.000 1.495 88 N CA -0.134 52.952 53.050 0.061 0.000 0.793 88 N CB 0.341 38.879 38.487 0.085 0.000 1.681 88 N HN -0.091 nan 8.380 nan 0.000 0.667 89 Y N -0.770 119.546 120.300 0.027 0.000 4.755 89 Y HA -0.346 4.204 4.550 -0.000 0.000 0.219 89 Y C 0.433 176.343 175.900 0.016 0.000 1.022 89 Y CA 1.757 59.868 58.100 0.017 0.000 1.913 89 Y CB -0.891 37.577 38.460 0.013 0.000 1.614 89 Y HN 0.634 nan 8.280 nan 0.000 0.585 90 E N -2.748 117.534 120.200 0.135 0.000 2.429 90 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 90 E C -1.073 175.568 176.600 0.067 0.000 1.068 90 E CA -0.534 55.921 56.400 0.092 0.000 0.837 90 E CB 1.278 31.030 29.700 0.086 0.000 1.357 90 E HN -0.209 nan 8.360 nan 0.000 0.455 91 V N 2.777 122.723 119.914 0.054 0.000 2.459 91 V HA -0.037 4.083 4.120 -0.000 0.000 0.255 91 V C 0.902 177.024 176.094 0.046 0.000 1.015 91 V CA 0.551 62.879 62.300 0.047 0.000 1.163 91 V CB -0.007 31.840 31.823 0.039 0.000 1.109 91 V HN 0.580 nan 8.190 nan 0.000 0.473 92 V N 4.393 124.339 119.914 0.053 0.000 3.573 92 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 92 V C 1.128 177.242 176.094 0.035 0.000 1.221 92 V CA 1.262 63.587 62.300 0.042 0.000 1.163 92 V CB -0.481 31.371 31.823 0.048 0.000 0.847 92 V HN 1.071 nan 8.190 nan 0.000 0.468 93 G N -0.244 108.579 108.800 0.039 0.000 2.322 93 G HA2 0.220 4.180 3.960 -0.000 0.000 0.289 93 G HA3 0.220 4.180 3.960 -0.000 0.000 0.289 93 G C -1.225 173.697 174.900 0.037 0.000 1.687 93 G CA -0.897 44.222 45.100 0.031 0.000 0.944 93 G HN 0.094 nan 8.290 nan 0.000 0.718 94 K N -0.091 120.327 120.400 0.031 0.000 2.306 94 K HA 0.916 5.236 4.320 -0.000 0.000 0.236 94 K C -0.375 176.241 176.600 0.027 0.000 1.013 94 K CA -0.852 55.455 56.287 0.033 0.000 0.857 94 K CB 2.172 34.693 32.500 0.035 0.000 1.214 94 K HN 0.581 nan 8.250 nan 0.000 0.449 95 S N -0.098 115.618 115.700 0.026 0.000 2.615 95 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 95 S C -1.507 173.104 174.600 0.019 0.000 1.161 95 S CA -0.924 57.287 58.200 0.018 0.000 0.817 95 S CB 2.353 65.562 63.200 0.015 0.000 1.131 95 S HN 0.624 nan 8.310 nan 0.000 0.467 96 R N 0.268 120.775 120.500 0.012 0.000 2.740 96 R HA 0.591 4.931 4.340 -0.000 0.000 0.273 96 R C -3.254 173.047 176.300 0.002 0.000 0.998 96 R CA -1.894 54.212 56.100 0.011 0.000 0.900 96 R CB 1.363 31.669 30.300 0.009 0.000 1.223 96 R HN 0.324 nan 8.270 nan 0.000 0.466 97 P HA 0.089 nan 4.420 nan 0.000 0.262 97 P C -1.207 176.087 177.300 -0.009 0.000 1.199 97 P CA 0.248 63.343 63.100 -0.008 0.000 0.763 97 P CB 1.083 32.780 31.700 -0.005 0.000 0.790 98 S N 2.820 118.515 115.700 -0.009 0.000 2.489 98 S HA 0.341 4.811 4.470 -0.000 0.000 0.291 98 S C -0.208 174.386 174.600 -0.010 0.000 1.151 98 S CA -0.563 57.631 58.200 -0.010 0.000 1.082 98 S CB 0.409 63.605 63.200 -0.006 0.000 1.019 98 S HN 0.294 nan 8.310 nan 0.000 0.492 99 L N 6.693 127.906 121.223 -0.016 0.000 2.477 99 L HA 0.293 4.632 4.340 -0.000 0.000 0.272 99 L C -1.854 175.014 176.870 -0.003 0.000 1.157 99 L CA -1.045 53.784 54.840 -0.018 0.000 0.889 99 L CB 0.041 42.080 42.059 -0.033 0.000 1.158 99 L HN 0.392 nan 8.230 nan 0.000 0.473 100 P HA 0.140 nan 4.420 nan 0.000 0.279 100 P C -0.099 177.217 177.300 0.026 0.000 1.252 100 P CA -0.414 62.699 63.100 0.023 0.000 0.811 100 P CB 0.883 32.607 31.700 0.040 0.000 1.035 101 E N 0.100 120.315 120.200 0.025 0.000 2.268 101 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 101 E C 0.654 177.280 176.600 0.043 0.000 0.995 101 E CA 0.966 57.382 56.400 0.026 0.000 0.836 101 E CB 0.159 29.870 29.700 0.019 0.000 0.763 101 E HN 0.308 nan 8.360 nan 0.000 0.491 102 R N -0.157 120.377 120.500 0.057 0.000 2.651 102 R HA 0.401 4.741 4.340 -0.000 0.000 0.278 102 R C -1.624 174.743 176.300 0.111 0.000 1.010 102 R CA -0.764 55.384 56.100 0.081 0.000 0.896 102 R CB 1.416 31.751 30.300 0.057 0.000 1.211 102 R HN -0.116 nan 8.270 nan 0.000 0.456 103 I N 1.933 122.600 120.570 0.161 0.000 2.378 103 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 103 I C -0.364 175.886 176.117 0.221 0.000 0.992 103 I CA -0.173 61.243 61.300 0.194 0.000 1.154 103 I CB 1.725 39.846 38.000 0.202 0.000 1.315 103 I HN 0.355 nan 8.210 nan 0.000 0.448 104 D N 5.127 125.641 120.400 0.190 0.000 2.350 104 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 104 D C 0.388 176.778 176.300 0.150 0.000 0.989 104 D CA -0.425 53.672 54.000 0.161 0.000 0.921 104 D CB 1.934 42.803 40.800 0.114 0.000 1.297 104 D HN 0.549 nan 8.370 nan 0.000 0.490 105 N N -0.550 118.227 118.700 0.130 0.000 2.804 105 N HA -0.211 4.529 4.740 -0.000 0.000 0.220 105 N C 1.219 176.756 175.510 0.045 0.000 0.878 105 N CA 1.143 54.241 53.050 0.080 0.000 1.387 105 N CB -0.601 37.913 38.487 0.046 0.000 0.940 105 N HN 0.214 nan 8.380 nan 0.000 0.592 106 V N 1.150 121.088 119.914 0.041 0.000 2.725 106 V HA 0.118 4.238 4.120 -0.000 0.000 0.247 106 V C 1.367 177.491 176.094 0.050 0.000 1.058 106 V CA 0.874 63.145 62.300 -0.048 0.000 1.080 106 V CB 0.075 31.812 31.823 -0.143 0.000 0.713 106 V HN 0.122 nan 8.190 nan 0.000 0.465 107 L N -0.557 120.763 121.223 0.162 0.000 2.416 107 L HA 0.480 4.820 4.340 -0.000 0.000 0.262 107 L C -0.578 176.441 176.870 0.248 0.000 1.093 107 L CA -0.416 54.512 54.840 0.147 0.000 0.801 107 L CB 1.672 43.744 42.059 0.022 0.000 1.191 107 L HN -0.123 nan 8.230 nan 0.000 0.459 108 V N 0.060 120.077 119.914 0.173 0.000 2.555 108 V HA 0.201 4.321 4.120 -0.000 0.000 0.302 108 V C -0.293 176.001 176.094 0.333 0.000 1.038 108 V CA -0.832 61.597 62.300 0.214 0.000 0.887 108 V CB 1.895 33.752 31.823 0.057 0.000 0.991 108 V HN 0.851 nan 8.190 nan 0.000 0.434 109 C N 7.212 126.796 119.300 0.474 0.000 2.651 109 C HA 0.244 4.704 4.460 -0.000 0.000 0.410 109 C C -0.511 174.589 174.990 0.183 0.000 1.372 109 C CA -0.909 58.378 59.018 0.449 0.000 1.707 109 C CB 0.319 28.227 27.740 0.281 0.000 2.501 109 C HN 0.827 nan 8.230 nan 0.000 0.598 110 P HA -0.106 nan 4.420 nan 0.000 0.219 110 P C 0.132 177.339 177.300 -0.156 0.000 1.146 110 P CA 1.034 63.920 63.100 -0.356 0.000 0.808 110 P CB -0.162 31.004 31.700 -0.891 0.000 0.779 111 N N -0.171 118.481 118.700 -0.079 0.000 2.406 111 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 111 N C 1.171 176.680 175.510 -0.002 0.000 1.203 111 N CA 0.333 53.443 53.050 0.101 0.000 0.945 111 N CB 0.157 38.775 38.487 0.219 0.000 1.165 111 N HN -0.070 nan 8.380 nan 0.000 0.485 112 S N 3.019 118.773 115.700 0.090 0.000 2.423 112 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 112 S C 1.253 175.889 174.600 0.059 0.000 1.014 112 S CA 0.971 59.271 58.200 0.166 0.000 0.965 112 S CB -0.146 63.130 63.200 0.127 0.000 0.785 112 S HN 0.636 nan 8.310 nan 0.000 0.495 113 N N 0.244 118.936 118.700 -0.013 0.000 2.270 113 N HA 0.162 4.902 4.740 -0.000 0.000 0.198 113 N C -0.040 175.412 175.510 -0.097 0.000 1.117 113 N CA -0.163 52.870 53.050 -0.029 0.000 0.845 113 N CB 0.201 38.691 38.487 0.006 0.000 0.980 113 N HN 0.546 nan 8.380 nan 0.000 0.486 114 C N 0.145 119.311 119.300 -0.224 0.000 2.637 114 C HA 0.256 4.716 4.460 -0.000 0.000 0.418 114 C C 2.097 176.916 174.990 -0.285 0.000 1.319 114 C CA -0.664 58.220 59.018 -0.223 0.000 1.949 114 C CB -1.068 26.512 27.740 -0.267 0.000 2.639 114 C HN 0.543 nan 8.230 nan 0.000 0.594 115 I N 4.217 124.686 120.570 -0.167 0.000 3.176 115 I HA -0.083 4.087 4.170 -0.000 0.000 0.275 115 I C 2.223 178.221 176.117 -0.199 0.000 1.298 115 I CA 1.378 62.586 61.300 -0.153 0.000 1.445 115 I CB 0.171 38.094 38.000 -0.129 0.000 1.075 115 I HN 0.969 nan 8.210 nan 0.000 0.482 116 S N -0.962 114.585 115.700 -0.255 0.000 2.469 116 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 116 S C 1.672 176.281 174.600 0.015 0.000 0.998 116 S CA 0.944 59.008 58.200 -0.226 0.000 0.957 116 S CB -0.848 62.281 63.200 -0.118 0.000 0.764 116 S HN 0.623 nan 8.310 nan 0.000 0.514 117 H N 0.981 120.006 119.070 -0.075 0.000 2.389 117 H HA 0.149 4.705 4.556 -0.000 0.000 0.299 117 H C 2.476 177.775 175.328 -0.048 0.000 1.081 117 H CA 0.914 56.935 56.048 -0.045 0.000 1.345 117 H CB -0.045 29.702 29.762 -0.025 0.000 1.393 117 H HN 0.612 nan 8.280 nan 0.000 0.520 118 A N 0.768 123.629 122.820 0.068 0.000 1.956 118 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 118 A C 0.998 178.572 177.584 -0.016 0.000 1.188 118 A CA 0.091 52.137 52.037 0.015 0.000 0.675 118 A CB 0.376 19.379 19.000 0.006 0.000 0.845 118 A HN 0.130 nan 8.150 nan 0.000 0.455 119 E N 0.834 121.007 120.200 -0.045 0.000 2.374 119 E HA 0.187 4.537 4.350 -0.000 0.000 0.260 119 E C -2.014 174.549 176.600 -0.061 0.000 1.101 119 E CA -2.105 54.255 56.400 -0.066 0.000 0.907 119 E CB -0.107 29.526 29.700 -0.112 0.000 1.014 119 E HN 0.188 nan 8.360 nan 0.000 0.427 120 P HA -0.056 nan 4.420 nan 0.000 0.261 120 P C -0.312 176.967 177.300 -0.035 0.000 1.463 120 P CA 0.527 63.606 63.100 -0.035 0.000 0.834 120 P CB -0.100 31.586 31.700 -0.024 0.000 1.715 121 V N 0.328 120.211 119.914 -0.052 0.000 2.841 121 V HA 0.318 4.438 4.120 -0.000 0.000 0.310 121 V C -0.105 175.998 176.094 0.015 0.000 1.090 121 V CA -0.682 61.598 62.300 -0.033 0.000 0.930 121 V CB 2.647 34.370 31.823 -0.167 0.000 1.014 121 V HN 0.291 nan 8.190 nan 0.000 0.425 122 S N 4.023 119.766 115.700 0.072 0.000 2.562 122 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 122 S C 0.151 174.847 174.600 0.160 0.000 1.281 122 S CA -0.112 58.142 58.200 0.090 0.000 1.045 122 S CB 1.296 64.540 63.200 0.074 0.000 0.962 122 S HN 1.327 nan 8.310 nan 0.000 0.503 123 S N 2.342 118.130 115.700 0.147 0.000 2.568 123 S HA 0.435 4.905 4.470 -0.000 0.000 0.282 123 S C 0.049 174.697 174.600 0.080 0.000 1.338 123 S CA -0.650 57.636 58.200 0.143 0.000 1.045 123 S CB 0.695 64.008 63.200 0.189 0.000 0.873 123 S HN 0.932 nan 8.310 nan 0.000 0.516 124 S N 1.299 116.939 115.700 -0.099 0.000 2.614 124 S HA 0.684 5.154 4.470 -0.000 0.000 0.288 124 S C -1.639 172.796 174.600 -0.275 0.000 1.137 124 S CA -0.758 57.383 58.200 -0.099 0.000 0.992 124 S CB 0.143 63.250 63.200 -0.154 0.000 1.026 124 S HN 0.585 nan 8.310 nan 0.000 0.486 125 F N 2.534 122.513 119.950 0.048 0.000 2.529 125 F HA 0.711 5.238 4.527 -0.000 0.000 0.320 125 F C 0.396 176.219 175.800 0.037 0.000 1.118 125 F CA -0.657 57.377 58.000 0.056 0.000 0.915 125 F CB 2.059 41.111 39.000 0.088 0.000 1.161 125 F HN 0.690 nan 8.300 nan 0.000 0.445 126 A N 3.032 125.969 122.820 0.194 0.000 2.290 126 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 126 A C -0.896 176.760 177.584 0.121 0.000 1.202 126 A CA -0.656 51.452 52.037 0.119 0.000 0.837 126 A CB 1.034 20.068 19.000 0.058 0.000 1.139 126 A HN 0.581 nan 8.150 nan 0.000 0.509 127 V N 3.326 123.290 119.914 0.083 0.000 2.546 127 V HA 0.529 4.649 4.120 -0.000 0.000 0.284 127 V C 0.366 176.477 176.094 0.028 0.000 1.050 127 V CA -0.074 62.256 62.300 0.050 0.000 0.981 127 V CB 1.105 32.945 31.823 0.028 0.000 0.990 127 V HN 0.914 nan 8.190 nan 0.000 0.474 128 R N 4.953 125.464 120.500 0.017 0.000 2.512 128 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 128 R C -0.762 175.533 176.300 -0.008 0.000 1.097 128 R CA -0.717 55.387 56.100 0.007 0.000 0.940 128 R CB 1.051 31.360 30.300 0.016 0.000 1.198 128 R HN 0.668 nan 8.270 nan 0.000 0.429 129 K N 3.779 124.166 120.400 -0.021 0.000 2.171 129 K HA 0.102 4.422 4.320 -0.000 0.000 0.274 129 K C -0.310 176.280 176.600 -0.017 0.000 1.110 129 K CA -0.372 55.894 56.287 -0.035 0.000 0.952 129 K CB 0.394 32.868 32.500 -0.043 0.000 1.309 129 K HN 0.283 nan 8.250 nan 0.000 0.414 130 R N 3.835 124.332 120.500 -0.006 0.000 2.612 130 R HA 0.130 4.470 4.340 -0.000 0.000 0.273 130 R C 0.628 176.932 176.300 0.006 0.000 1.376 130 R CA 0.903 57.006 56.100 0.004 0.000 1.171 130 R CB -0.780 29.529 30.300 0.015 0.000 1.151 130 R HN 0.806 nan 8.270 nan 0.000 0.560 131 A N 3.433 126.253 122.820 -0.001 0.000 1.290 131 A HA -0.483 3.837 4.320 -0.000 0.000 0.257 131 A C 1.443 179.027 177.584 0.000 0.000 1.522 131 A CA 2.478 54.515 52.037 -0.001 0.000 1.094 131 A CB -1.564 17.437 19.000 0.002 0.000 1.470 131 A HN 0.725 nan 8.150 nan 0.000 0.723 132 N N 0.532 119.238 118.700 0.010 0.000 2.368 132 N HA 0.234 4.974 4.740 -0.000 0.000 0.176 132 N C 0.465 175.990 175.510 0.024 0.000 1.021 132 N CA 1.471 54.531 53.050 0.017 0.000 0.888 132 N CB 0.128 38.630 38.487 0.025 0.000 0.995 132 N HN 0.968 nan 8.380 nan 0.000 0.437 133 D N -1.255 119.162 120.400 0.029 0.000 2.921 133 D HA 0.269 4.909 4.640 -0.000 0.000 0.329 133 D C -0.960 175.317 176.300 -0.038 0.000 1.293 133 D CA -0.670 53.347 54.000 0.027 0.000 0.964 133 D CB 0.699 41.631 40.800 0.220 0.000 1.435 133 D HN -0.151 nan 8.370 nan 0.000 0.548 134 I N 0.288 120.768 120.570 -0.150 0.000 2.441 134 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 134 I C -0.068 176.091 176.117 0.071 0.000 0.994 134 I CA -1.083 60.150 61.300 -0.112 0.000 1.144 134 I CB 1.771 39.600 38.000 -0.285 0.000 1.314 134 I HN 0.553 nan 8.210 nan 0.000 0.445 135 A N 7.439 130.295 122.820 0.060 0.000 2.312 135 A HA 0.870 5.190 4.320 -0.000 0.000 0.326 135 A C -0.717 176.924 177.584 0.095 0.000 1.172 135 A CA -0.498 51.593 52.037 0.090 0.000 0.821 135 A CB 0.701 19.735 19.000 0.057 0.000 1.166 135 A HN 0.708 nan 8.150 nan 0.000 0.493 136 L N 2.452 123.762 121.223 0.144 0.000 2.372 136 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 136 L C 0.103 177.186 176.870 0.355 0.000 0.988 136 L CA -0.519 54.447 54.840 0.210 0.000 0.833 136 L CB 1.599 43.717 42.059 0.099 0.000 1.236 136 L HN 0.700 nan 8.230 nan 0.000 0.410 137 K N 2.815 123.386 120.400 0.284 0.000 2.248 137 K HA 0.259 4.579 4.320 -0.000 0.000 0.281 137 K C -0.453 176.280 176.600 0.223 0.000 1.054 137 K CA -0.440 55.976 56.287 0.215 0.000 0.903 137 K CB 1.432 33.979 32.500 0.079 0.000 1.077 137 K HN 0.731 nan 8.250 nan 0.000 0.474 138 C N 5.044 124.450 119.300 0.177 0.000 2.653 138 C HA 0.071 4.531 4.460 -0.000 0.000 0.421 138 C C 1.974 176.840 174.990 -0.206 0.000 1.334 138 C CA -0.084 58.796 59.018 -0.231 0.000 1.885 138 C CB -0.081 27.608 27.740 -0.085 0.000 2.645 138 C HN 1.094 nan 8.230 nan 0.000 0.601 139 K N 2.722 122.892 120.400 -0.383 0.000 2.044 139 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 139 K C 1.072 177.401 176.600 -0.451 0.000 1.049 139 K CA 2.320 58.323 56.287 -0.472 0.000 0.927 139 K CB -0.176 31.839 32.500 -0.808 0.000 0.713 139 K HN 0.904 nan 8.250 nan 0.000 0.443 140 Y N -0.287 119.940 120.300 -0.122 0.000 2.205 140 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 140 Y C 2.671 178.537 175.900 -0.058 0.000 1.119 140 Y CA 0.884 58.934 58.100 -0.083 0.000 1.117 140 Y CB -0.670 37.735 38.460 -0.092 0.000 1.037 140 Y HN 0.331 nan 8.280 nan 0.000 0.510 141 C N -0.138 119.228 119.300 0.110 0.000 2.618 141 C HA 0.227 4.687 4.460 -0.000 0.000 0.264 141 C C 0.892 175.905 174.990 0.039 0.000 1.334 141 C CA -0.165 58.895 59.018 0.070 0.000 1.731 141 C CB -1.333 26.456 27.740 0.081 0.000 1.852 141 C HN 0.656 nan 8.230 nan 0.000 0.566 142 E N 0.048 120.258 120.200 0.017 0.000 2.883 142 E HA -0.183 4.167 4.350 -0.000 0.000 0.271 142 E C -0.497 176.091 176.600 -0.019 0.000 1.049 142 E CA 0.621 57.015 56.400 -0.009 0.000 0.817 142 E CB -0.718 28.970 29.700 -0.021 0.000 1.407 142 E HN 0.686 nan 8.360 nan 0.000 0.434 143 K N 1.281 121.681 120.400 0.000 0.000 2.276 143 K HA 0.235 4.555 4.320 -0.000 0.000 0.283 143 K C 0.067 176.469 176.600 -0.331 0.000 1.044 143 K CA -0.033 56.144 56.287 -0.183 0.000 0.944 143 K CB 1.181 33.584 32.500 -0.162 0.000 1.012 143 K HN 0.166 nan 8.250 nan 0.000 0.472 144 E N 2.526 122.479 120.200 -0.411 0.000 2.227 144 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 144 E C -1.124 175.179 176.600 -0.496 0.000 1.015 144 E CA -0.394 55.846 56.400 -0.267 0.000 0.823 144 E CB 0.561 30.188 29.700 -0.122 0.000 1.081 144 E HN 0.245 nan 8.360 nan 0.000 0.396 145 F N 1.303 121.304 119.950 0.084 0.000 2.588 145 F HA 0.270 4.797 4.527 -0.000 0.000 0.314 145 F C 0.332 176.147 175.800 0.024 0.000 1.069 145 F CA -1.061 56.967 58.000 0.045 0.000 0.931 145 F CB 1.995 41.016 39.000 0.036 0.000 1.260 145 F HN 0.251 nan 8.300 nan 0.000 0.465 146 S N 1.617 117.446 115.700 0.215 0.000 2.510 146 S HA 0.017 4.487 4.470 -0.000 0.000 0.279 146 S C 1.432 176.058 174.600 0.043 0.000 1.284 146 S CA -0.529 57.739 58.200 0.114 0.000 1.059 146 S CB 0.001 63.229 63.200 0.047 0.000 0.901 146 S HN 0.787 nan 8.310 nan 0.000 0.491 147 H N 5.055 124.123 119.070 -0.004 0.000 2.492 147 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 147 H C 1.151 176.438 175.328 -0.070 0.000 1.095 147 H CA 1.819 57.828 56.048 -0.065 0.000 1.281 147 H CB -0.492 29.219 29.762 -0.085 0.000 1.374 147 H HN 0.562 nan 8.280 nan 0.000 0.545 148 N N 1.210 119.447 118.700 -0.771 0.000 2.058 148 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 148 N C 2.368 177.743 175.510 -0.225 0.000 1.037 148 N CA 1.600 54.364 53.050 -0.476 0.000 0.848 148 N CB -0.754 37.532 38.487 -0.336 0.000 1.021 148 N HN 0.235 nan 8.380 nan 0.000 0.422 149 V N 1.039 120.865 119.914 -0.147 0.000 2.282 149 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 149 V C 2.437 178.442 176.094 -0.149 0.000 1.057 149 V CA 1.443 63.687 62.300 -0.094 0.000 1.032 149 V CB -0.763 31.058 31.823 -0.003 0.000 0.645 149 V HN 0.084 nan 8.190 nan 0.000 0.447 150 V N -0.263 119.546 119.914 -0.175 0.000 2.233 150 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 150 V C 2.167 178.160 176.094 -0.169 0.000 1.050 150 V CA 2.024 64.181 62.300 -0.238 0.000 1.010 150 V CB -0.645 30.993 31.823 -0.307 0.000 0.637 150 V HN 0.464 nan 8.190 nan 0.000 0.444 151 L N 0.053 121.196 121.223 -0.132 0.000 2.633 151 L HA -0.048 4.292 4.340 -0.000 0.000 0.235 151 L C 2.299 179.145 176.870 -0.039 0.000 1.163 151 L CA 0.623 55.427 54.840 -0.060 0.000 0.859 151 L CB -0.684 41.347 42.059 -0.046 0.000 0.973 151 L HN 0.373 nan 8.230 nan 0.000 0.451 152 A N 0.505 123.285 122.820 -0.066 0.000 1.887 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 152 A C 0.936 178.493 177.584 -0.045 0.000 1.198 152 A CA 0.563 52.572 52.037 -0.047 0.000 0.628 152 A CB -0.396 18.571 19.000 -0.055 0.000 0.847 152 A HN 0.699 nan 8.150 nan 0.000 0.449 153 N N 0.000 118.659 118.700 -0.068 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 153 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667